(2S,4R)-4-[(adamantan-2-yl)amino]-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 335378
• 分子式: C26H46N4O
• 平均质量: 430.66964
• 单一同位素质量: 430.36716211
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H46N4O/c1-4-7-29-8-5-23(6-9-29)30-16-22(15-24(30)26(31)27-17(2)3)28-25-20-11-18-10-19(13-20)14-21(25)12-18/h17-25,28H,4-16H2,1-3H3,(H,27,31)/t18?,19?,20?,21?,22-,24+,25?/m1/s1
• InChIKey: DPIZDBCVPFFKFU-MUSRSHQJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(adamantan-2-yl)amino]-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(adamantan-2-ylamino)-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-adamantylamino)-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.673141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9025764
• LogD (pH = 7.4): -2.3165624
• Log P: 2.735963
• 摩尔折射率: 127.1692 cm^3
• 极化性: 50.771957 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: 3.7
• LOG S: -2.52
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4