(2S,4R)-N,N-diethyl-1-(naphthalen-1-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 497238
• 分子式: C28H42N4O
• 平均质量: 450.65928
• 单一同位素质量: 450.33586198
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)CCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H42N4O/c1-4-16-30-17-14-24(15-18-30)29-25-19-27(28(33)31(5-2)6-3)32(21-25)20-23-12-9-11-22-10-7-8-13-26(22)23/h7-13,24-25,27,29H,4-6,14-21H2,1-3H3/t25-,27+/m1/s1
• InChIKey: MUIIXPRGTANJJN-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(naphthalen-1-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(naphthalen-1-ylmethyl)-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(1-naphthylmethyl)-4-[(1-propyl-4-piperidinyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.524152
• LogD (pH = 7.4): 0.20768021
• Log P: 3.4380193
• 摩尔折射率: 138.0083 cm^3
• 极化性: 55.401714 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -2.19
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5