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

• ChemBase编号: 607111
• 分子式: C27H40N4O2
• 平均质量: 452.6321
• 单一同位素质量: 452.31512654
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H40N4O2/c1-3-14-30-15-11-24(12-16-30)31-20-23(18-26(31)27(32)28-13-17-33-2)29-19-22-9-6-8-21-7-4-5-10-25(21)22/h4-10,23-24,26,29H,3,11-20H2,1-2H3,(H,28,32)/t23-,26+/m1/s1
• InChIKey: PVAYXQFVHSUOGB-BVAGGSTKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.126134
• LogD (pH = 7.4): -1.811749
• Log P: 2.4537518
• 摩尔折射率: 134.6579 cm^3
• 极化性: 54.208538 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.5
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7