N-[(3R,4S)-4-cyclopropyl-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 648403
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CO)C1CC1)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-15-3-2-4-18(11-15)23-9-7-17(8-10-23)24-12-19(16-5-6-16)20(13-24)22-21(26)14-25/h2-4,11,16-17,19-20,25H,5-10,12-14H2,1H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: DREIWAFEGMOBBF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[1-(3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[1-(3-methylphenyl)-4-piperidinyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.569899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8355287
• LogD (pH = 7.4): -0.43540064
• Log P: 1.5215192
• 摩尔折射率: 104.4051 cm^3
• 极化性: 40.182674 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5