N-[(2R,3R)-2-ethoxy-1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 591182
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CCc1c(n(nc1C)C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCc1c(C)nn(c1C)C)cccc2
• InChI: InChI=1S/C27H38N4O3/c1-6-23(32)28-25-21-10-8-9-11-22(21)27(26(25)34-7-2)14-16-31(17-15-27)24(33)13-12-20-18(3)29-30(5)19(20)4/h8-11,25-26H,6-7,12-17H2,1-5H3,(H,28,32)/t25-,26+/m1/s1
• InChIKey: UJENNBLJCNVABU-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[3-(trimethylpyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.416124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3358033
• LogD (pH = 7.4): 2.3382914
• Log P: 2.3383236
• 摩尔折射率: 144.6775 cm^3
• 极化性: 51.284557 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -6.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4