N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide

• ChemBase编号: 381964
• 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)CCc2cc(OC)ccc2)C1)C1CC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O3/c1-21-20(25)13-23-11-17(15-7-8-15)18(12-23)22-19(24)9-6-14-4-3-5-16(10-14)26-2/h3-5,10,15,17-18H,6-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/t17-,18+/m1/s1
• InChIKey: OYGARFDMHIPCBO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.361189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9804925
• LogD (pH = 7.4): 0.61769426
• Log P: 0.9233735
• 摩尔折射率: 100.3017 cm^3
• 极化性: 39.274364 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8