1-[(3R)-3-methylpiperazin-1-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 510998
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(n(nnn1)CCCC(=O)N1C[C@H](NCC1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H29N7O/c1-16-13-26(12-9-21-16)20(28)7-4-10-27-19(22-23-24-27)15-25-11-8-17-5-2-3-6-18(17)14-25/h2-3,5-6,16,21H,4,7-15H2,1H3/t16-/m1/s1
• InChIKey: DNBBURHCRZIMCX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-methylpiperazin-1-yl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[(3R)-3-methylpiperazin-1-yl]butan-1-one
• 别名: 2-[(1-{4-[(3R)-3-methylpiperazin-1-yl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.148779
• LogD (pH = 7.4): -0.09874419
• Log P: 0.65634996
• 摩尔折射率: 121.6553 cm^3
• 极化性: 41.652485 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.11
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6