N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide

• ChemBase编号: 530034
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCCSC)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCSC
• InChI: InChI=1S/C19H28N2O2S/c1-24-10-2-9-21-11-17(15-7-8-15)18(12-21)20-19(23)16-5-3-14(13-22)4-6-16/h3-6,15,17-18,22H,2,7-13H2,1H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: OMFWKEWZQGJWMK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-4-(hydroxymethyl)benzamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.634121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2722677
• LogD (pH = 7.4): 0.23763159
• Log P: 2.0024805
• 摩尔折射率: 101.0358 cm^3
• 极化性: 38.99999 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8