(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 817369
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2(CCN(CC2)C)c2ccccc2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-15(2)17-13-23(14-18(17)19(24)25)20(26)21(9-11-22(3)12-10-21)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: WGIDVPCKXAIEFP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(1-methyl-4-phenylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1808906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26666433
• LogD (pH = 7.4): -0.2670456
• Log P: -0.2557044
• 摩尔折射率: 101.8297 cm^3
• 极化性: 39.736748 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4