(2S,4R)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 573517
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C26H38N4O2/c1-4-13-29-14-11-21(12-15-29)30-18-20(16-24(30)26(31)27-2)28-17-23-22-8-6-5-7-19(22)9-10-25(23)32-3/h5-10,20-21,24,28H,4,11-18H2,1-3H3,(H,27,31)/t20-,24+/m1/s1
• InChIKey: IPVLIPFAGZPGGD-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-N-methyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.543466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.092599
• LogD (pH = 7.4): -1.3677741
• Log P: 2.343056
• 摩尔折射率: 130.0776 cm^3
• 极化性: 52.345013 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -2.13
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5