N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide

• ChemBase编号: 754365
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOCC)C1)C1CC1)Cc1ncccc1C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H29N3O2/c1-3-24-10-8-19(23)21-18-13-22(11-16(18)15-6-7-15)12-17-14(2)5-4-9-20-17/h4-5,9,15-16,18H,3,6-8,10-13H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: WOSKXFTZWUZGLX-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-3-ethoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.580508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7623286
• LogD (pH = 7.4): 0.9446484
• Log P: 1.4288126
• 摩尔折射率: 94.5882 cm^3
• 极化性: 37.100883 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.01
• LOG S: -1.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8