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

• ChemBase编号: 732271
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(24)21-20-13-23(17-8-10-22(11-9-17)15(2)25)12-19(20)16-4-6-18(26-3)7-5-16/h4-7,17,19-20H,8-13H2,1-3H3,(H,21,24)/t19-,20+/m0/s1
• InChIKey: STMPKCGHKNEXAO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0854702
• LogD (pH = 7.4): -1.354574
• Log P: -0.13060914
• 摩尔折射率: 100.6452 cm^3
• 极化性: 39.273537 Å^3
• 极化表面积: 61.88 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: 1.07
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4