N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 747811
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29N3O4/c1-14(25)22-20-13-24(12-19(20)16-4-6-18(28-3)7-5-16)21(27)17-8-10-23(11-9-17)15(2)26/h4-7,17,19-20H,8-13H2,1-3H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: IBPIBQSIVABCLO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-acetyl-4-piperidinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.394863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4438956
• LogD (pH = 7.4): -0.44389513
• Log P: -0.4438951
• 摩尔折射率: 105.1916 cm^3
• 极化性: 40.820908 Å^3
• 极化表面积: 78.95 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: 0.73
• LOG S: -2.65
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4