3-methoxy-1-{1-methyl-4-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 414363
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C12(N(CCN(C2)CCC)C)CCN(C(=O)CCOC)CC1
• Canonical SMILES: CCCN1CCN(C2(C1)CCN(CC2)C(=O)CCOC)C
• InChI: InChI=1S/C16H31N3O2/c1-4-8-18-12-11-17(2)16(14-18)6-9-19(10-7-16)15(20)5-13-21-3/h4-14H2,1-3H3
• InChIKey: IBSBMRVVHXMIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{1-methyl-4-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{1-methyl-4-propyl-1,4,9-triazaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-(3-methoxypropanoyl)-1-methyl-4-propyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1985612
• LogD (pH = 7.4): -1.8211819
• Log P: 0.15697977
• 摩尔折射率: 86.0755 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.07
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5