1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 748182
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H32N4O3/c25-14-16-13-24(12-15(16)11-23-7-9-27-10-8-23)20(26)6-5-19-17-3-1-2-4-18(17)21-22-19/h15-16,25H,1-14H2,(H,21,22)/t15-,16-/m1/s1
• InChIKey: OUGOODNRKPYJKF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.148726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7272048
• LogD (pH = 7.4): -0.26739892
• Log P: -0.073834464
• 摩尔折射率: 105.3048 cm^3
• 极化性: 40.16792 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6