1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 582604
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(nnn1)CCC(=O)N1C(CC=C)(CC=C)CCC1)CN1CCOCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c1-3-7-19(8-4-2)9-5-10-24(19)18(26)6-11-25-17(20-21-22-25)16-23-12-14-27-15-13-23/h3-4H,1-2,5-16H2
• InChIKey: VIDFLVZBVRWAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-({1-[3-(2,2-diallyl-1-pyrrolidinyl)-3-oxopropyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8816923
• LogD (pH = 7.4): 0.9326455
• Log P: 0.93333536
• 摩尔折射率: 117.8146 cm^3
• 极化性: 40.04275 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.34
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9