N-[(2R,3R)-2-methoxy-1'-[3-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 350331
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)c1cc(N3CCOCC3)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cccc(c1)N1CCOCC1)cccc2
• InChI: InChI=1S/C28H35N3O4/c1-3-24(32)29-25-22-9-4-5-10-23(22)28(26(25)34-2)11-13-31(14-12-28)27(33)20-7-6-8-21(19-20)30-15-17-35-18-16-30/h4-10,19,25-26H,3,11-18H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: REQCJIOUOCPZLZ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[3-(morpholin-4-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[3-(4-morpholinyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.232169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.687531
• LogD (pH = 7.4): 2.687533
• Log P: 2.6875334
• 摩尔折射率: 136.135 cm^3
• 极化性: 51.920353 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3