(2S)-2-amino-1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 344717
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@@H](N)C)CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CN1CCc2c(C1)cccc2)[C@@H](N)C
• InChI: InChI=1S/C21H30N6O/c1-16(22)21(28)26-10-6-17(7-11-26)12-27-15-20(23-24-27)14-25-9-8-18-4-2-3-5-19(18)13-25/h2-5,15-17H,6-14,22H2,1H3/t16-/m0/s1
• InChIKey: MPQZOHCJNCDKLI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-{[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: (2S)-1-(4-{[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3408678
• LogD (pH = 7.4): -0.13602455
• Log P: 1.1663959
• 摩尔折射率: 121.655 cm^3
• 极化性: 42.43293 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.59
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5