N-{3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide

• ChemBase编号: 340799
• 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)C(C)C)C(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)17-11-23(12-18(17)22-15(4)24)19(25)9-10-21-20(26)16-7-5-14(3)6-8-16/h5-8,13,17-18H,9-12H2,1-4H3,(H,21,26)(H,22,24)/t17-,18+/m0/s1
• InChIKey: HRNGCOPJUGJXMB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• IUPAC传统名: N-{3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-3-oxopropyl}-4-methylbenzamide
• 别名: N-{3-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-3-oxopropyl}-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.034259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0973648
• LogD (pH = 7.4): 1.0973651
• Log P: 1.0973651
• 摩尔折射率: 101.0001 cm^3
• 极化性: 38.722176 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6