N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-cyclopentylacetamide

• ChemBase编号: 313269
• 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](NC(=O)CC2CCCC2)C1)c1cc(OC)ccc1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NC(=O)CC1CCCC1)CC(=O)N
• InChI: InChI=1S/C20H29N3O3/c1-26-16-8-4-7-15(10-16)17-11-23(13-19(21)24)12-18(17)22-20(25)9-14-5-2-3-6-14/h4,7-8,10,14,17-18H,2-3,5-6,9,11-13H2,1H3,(H2,21,24)(H,22,25)/t17-,18+/m1/s1
• InChIKey: MKSLEKKFQORKEY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-cyclopentylacetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]-2-cyclopentylacetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-(3-methoxyphenyl)-3-pyrrolidinyl]-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.323524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26339453
• LogD (pH = 7.4): 1.1095281
• Log P: 1.1442661
• 摩尔折射率: 100.006 cm^3
• 极化性: 39.273563 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7