(2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 477185
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1CCN(CC1)CC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-4-29-13-11-23(12-14-29)28-24-16-25(26(31)27-19(2)3)30(18-24)17-20-9-10-21-7-5-6-8-22(21)15-20/h5-10,15,19,23-25,28H,4,11-14,16-18H2,1-3H3,(H,27,31)/t24-,25-/m0/s1
• InChIKey: UOGHEPQIELAUSZ-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(1-ethylpiperidin-4-yl)amino]-N-isopropyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1-ethyl-4-piperidinyl)amino]-N-isopropyl-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.689837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.667033
• LogD (pH = 7.4): -0.07989496
• Log P: 2.7515879
• 摩尔折射率: 128.2578 cm^3
• 极化性: 51.70746 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -2.81
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5