N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 320608
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1[nH]c2c(c1CCC(=O)NC1CC3(OCC1)CCOCC3)CCCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H29N3O3/c23-18(6-5-17-15-3-1-2-4-16(15)21-22-17)20-14-7-10-25-19(13-14)8-11-24-12-9-19/h14H,1-13H2,(H,20,23)(H,21,22)
• InChIKey: CMTJEQWGPSWDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.215197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7126907
• LogD (pH = 7.4): 0.7128825
• Log P: 0.71288496
• 摩尔折射率: 96.3034 cm^3
• 极化性: 36.873665 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.9
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4