N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 372750
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(n[nH]c2c1CCCC2)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H29N3O2/c1-21(13-17-15-4-2-3-5-16(15)19-20-17)14-6-9-23-18(12-14)7-10-22-11-8-18/h14H,2-13H2,1H3,(H,19,20)
• InChIKey: GXCCRFSCFKLIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.422797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2777245
• LogD (pH = 7.4): 0.49640864
• Log P: 1.3627872
• 摩尔折射率: 92.1202 cm^3
• 极化性: 35.325603 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.59
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3