3-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 527690
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CCC2CCN(C(=O)[C@H]3NC[C@@H](C3)O)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O3/c26-19-13-20(23-14-19)22(28)24-10-7-16(8-11-24)5-6-21(27)25-12-9-17-3-1-2-4-18(17)15-25/h1-4,16,19-20,23,26H,5-15H2/t19-,20+/m1/s1
• InChIKey: ILIFJMTWZQDNAZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl}propan-1-one
• 别名: (3R,5S)-5-({4-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.589446
• LogD (pH = 7.4): -1.2279654
• Log P: 0.50662243
• 摩尔折射率: 108.0936 cm^3
• 极化性: 42.16796 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.46
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4