1-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 541911
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CCC2(OCC2)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C22H36N2O4/c1-17(2)23(3)15-19(25)16-27-20-6-5-18(13-21(20)26-4)14-24-10-7-22(8-11-24)9-12-28-22/h5-6,13,17,19,25H,7-12,14-16H2,1-4H3
• InChIKey: KMZFSWLLLFSRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.665624
• LogD (pH = 7.4): -1.4650196
• Log P: 1.5343822
• 摩尔折射率: 111.9376 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.98
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9