N,N-diethyl-1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 466057
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-25(4-2)19-10-12-26(15-19)22(27)21-13-20(28-23-21)16-24-11-9-17-7-5-6-8-18(17)14-24/h5-8,13,19H,3-4,9-12,14-16H2,1-2H3
• InChIKey: ICHPXAIXIACACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)isoxazol-3-yl]carbonyl}-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.297999
• LogD (pH = 7.4): 0.28286287
• Log P: 2.3278558
• 摩尔折射率: 112.4251 cm^3
• 极化性: 42.356697 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.55
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6