N-[(2R,3R)-2-ethoxy-1'-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 314509
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc3c(N(CCC3)C)cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc3c(c1)CCCN3C)cccc2
• InChI: InChI=1S/C29H39N3O2/c1-4-26(33)30-27-23-10-6-7-11-24(23)29(28(27)34-5-2)14-17-32(18-15-29)20-21-12-13-25-22(19-21)9-8-16-31(25)3/h6-7,10-13,19,27-28H,4-5,8-9,14-18,20H2,1-3H3,(H,30,33)/t27-,28+/m1/s1
• InChIKey: CBZLENPDZXPHDQ-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.84

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.589129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.504154
• LogD (pH = 7.4): 3.3495505
• Log P: 4.390703
• 摩尔折射率: 139.3906 cm^3
• 极化性: 53.53728 Å^3
• 极化表面积: 44.81 Å^2