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

• ChemBase编号: 636571
• 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)NCc1cc2c(cc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H40N4O2/c1-3-13-30-14-10-25(11-15-30)31-20-24(18-26(31)27(32)28-12-16-33-2)29-19-21-8-9-22-6-4-5-7-23(22)17-21/h4-9,17,24-26,29H,3,10-16,18-20H2,1-2H3,(H,28,32)/t24-,26+/m1/s1
• InChIKey: RQYWNBPXRZGFJO-RSXGOPAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.635358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.087514
• LogD (pH = 7.4): -1.6063893
• Log P: 2.4537518
• 摩尔折射率: 134.6579 cm^3
• 极化性: 54.20778 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: -2.69
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7