(2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 513452
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(c2c1cccc2)OC)N)CC
• InChI: InChI=1S/C21H29N3O2/c1-4-23(5-2)21(25)19-12-16(22)14-24(19)13-15-10-11-20(26-3)18-9-7-6-8-17(15)18/h6-11,16,19H,4-5,12-14,22H2,1-3H3/t16-,19-/m0/s1
• InChIKey: PHAASPILDCENED-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(4-methoxy-1-naphthyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.55937
• LogD (pH = 7.4): -0.027446007
• Log P: 1.9416312
• 摩尔折射率: 104.9732 cm^3
• 极化性: 42.33556 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.45
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6