N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide

• ChemBase编号: 552957
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1ccc(cc1)CO)C1CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C21H30N2O2/c24-14-16-7-5-15(6-8-16)11-21(25)22-20-13-23(18-3-1-2-4-18)12-19(20)17-9-10-17/h5-8,17-20,24H,1-4,9-14H2,(H,22,25)/t19-,20+/m1/s1
• InChIKey: OXKYKYDYNKJMAW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(hydroxymethyl)phenyl]acetamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-2-[4-(hydroxymethyl)phenyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.931841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1058512
• LogD (pH = 7.4): -0.02382475
• Log P: 2.3291116
• 摩尔折射率: 99.6631 cm^3
• 极化性: 39.11348 Å^3
• 极化表面积: 52.57 Å^2