3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 780788
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)NCc1ccc(cc1)C)N)C(C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)16-11-21(12-17(16)19)9-8-18(22)20-10-15-6-4-14(3)5-7-15/h4-7,13,16-17H,8-12,19H2,1-3H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: DGYAGKQUDJDXMW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.089195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0604835
• LogD (pH = 7.4): -0.8622946
• Log P: 1.9219228
• 摩尔折射率: 91.2272 cm^3
• 极化性: 35.896496 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6